tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate

C27H27N5O2 — CID 25053938

IUPACtert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(c2ccccc2)C(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C27H27N5O2/c1-27(2,3)34-26(33)31-23-14-7-15-24(30-23)32(22-12-5-4-6-13-22)25(20-10-8-16-28-18-20)21-11-9-17-29-19-21/h4-19,25H,1-3H3,(H,30,31,33)
InChIKeyRTGRXYTWBBQSSK-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate

tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate (PubChem CID 25053938) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate
PubChem CID25053938
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nametert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(c2ccccc2)C(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C27H27N5O2/c1-27(2,3)34-26(33)31-23-14-7-15-24(30-23)32(22-12-5-4-6-13-22)25(20-10-8-16-28-18-20)21-11-9-17-29-19-21/h4-19,25H,1-3H3,(H,30,31,33)
InChIKeyRTGRXYTWBBQSSK-UHFFFAOYSA-N
XLogP6.15
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate
CID 91081453
tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate
CID 25056021
tert-butyl N-[6-(1-morpholin-4-yl-2,2-dipyridin-3-ylethyl)-2-pyridinyl]carbamate
CID 90939785
6-chloro-N-(dipyridin-3-ylmethyl)-N-pyridin-3-ylpyridin-2-amine
CID 25053933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl N-(2-pyridin-3-ylpyrimidin-4-yl)carbamate
CID 175481967
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253
tert-butyl N-[6-methyl-5-[methyl(phenyl)carbamoyl]-2-pyridinyl]carbamate
CID 171471952
tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate
CID 118116622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate (CID 25053938) is tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N(c2ccccc2)C(c2cccnc2)c2cccnc2)n1.
What is the InChIKey of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate?
The InChIKey is RTGRXYTWBBQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-27(2,3)34-26(33)31-23-14-7-15-24(30-23)32(22-12-5-4-6-13-22)25(20-10-8-16-28-18-20)21-11-9-17-29-19-21/h4-19,25H,1-3H3,(H,30,31,33).
What are the key properties of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate?
tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate has a molecular weight of 453.55 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate is sourced from PubChem (CID 25053938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).